CID 47558

1-naphthalenylcarbamic acid 1-(1-ethynylcyclohexyl)-3-azetidinyl ester hydrochloride

Structural Information

Molecular Formula
C22H24N2O2
SMILES
C#CC1(CCCCC1)N2CC(C2)OC(=O)NC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H24N2O2/c1-2-22(13-6-3-7-14-22)24-15-18(16-24)26-21(25)23-20-12-8-10-17-9-4-5-11-19(17)20/h1,4-5,8-12,18H,3,6-7,13-16H2,(H,23,25)
InChIKey
MQLIKPZKBAKFRG-UHFFFAOYSA-N
Compound name
[1-(1-ethynylcyclohexyl)azetidin-3-yl] N-naphthalen-1-ylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.18378 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.19106 182.6
[M+Na]+ 371.17300 188.2
[M-H]- 347.17650 186.9
[M+NH4]+ 366.21760 188.7
[M+K]+ 387.14694 183.3
[M+H-H2O]+ 331.18104 162.7
[M+HCOO]- 393.18198 192.2
[M+CH3COO]- 407.19763 188.9
[M+Na-2H]- 369.15845 183.7
[M]+ 348.18323 180.2
[M]- 348.18433 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.